Unit-cell Parameters Research Articles

Introducing the akrochordite mineral group, with the new mineral vargite from the Långban Mn-Fe deposit, Filipstad, Värmland, Sweden

ABSTRACT Vargite, ideally MnCu2Mn2(OH)4(H2O)4(AsO4)2 – named after the Swedish miner Erik Gustaf Varg (1886–1970), who collected the type specimen – was found in the Långban Fe-Mn deposit. It occurs in open cavities in a brecciated and later hydrothermally leached carbonate groundmass, in association with hausmannite, calcite, rhodochrosite, baryte, a serpentine-group mineral, and galena. Additional minor phases are hedyphane, phlogopite and yarrowite. Paragenetically, it is a late-stage mineral, formed as a result of the interaction between an As-rich hydrothermal fluid and Mn-oxide(s) and Cu-sulphide, under low P- and T-conditions. Vargite forms bright green, semi-spherical aggregates up to 0.5 mm across, consisting of numerous thin, lath-shaped crystals, elongated along [100] and with a maximum length of 200 µm. Mohs hardness is ≈ 3 and D calc = 3.49(1) g·cm−3. The empirical chemical formula obtained from electron probe micro-analyses analyses and based on 16 anions is (Cu1.77Mg0.33)Σ2.10(Mn2.94Ca0.04Pb0.01)Σ2.99(As1.95Si0.02)Σ1.97O8(OH)4.03·3.98H2O. The crystal structures of vargite and the isotypic mineral akrochordite [MnMn2Mn2(OH)4(H2O)4(AsO4)2] have been refined in the space group P21/c from single-crystal X-ray diffraction data to R1 = 3.07% and 2.46%, respectively, giving the following sets of unit-cell parameters: a = 5.6251(14), 5.6832(11) Å, b = 17.452(5), 17.631(5) Å, c = 6.905(2), 6.8417(19) Å, β = 100.21(5)°, 99.51(4)°, and V = 667.2(3), 676.1(3) Å3, with Z = 2. A Raman spectrum of vargite, with major bands at 3510, 1610, 850, 780, 476, 428, 389, and 308 cm−1, strongly resembles that of isotypic guanacoite, [MgCu2Mg2(OH)4(H2O)4(AsO4)2]. Vargite, akrochordite, and guanacoite constitute the newly established akrochordite group.

Jimkrieghite, Ca(C2H3O3)2, a New Glycolate Mineral, from the Santa Catalina Mountains, Tucson, Arizona, USA

ABSTRACT A new organic mineral species, jimkrieghite, ideally Ca(C2H3O3)2, was discovered from the western end of Pusch Ridge in the Santa Catalina Mountains, north of Tucson, Arizona, USA. It occurs as pseudo-cubic or thick-tabular crystals (up to 0.12 × 0.12 × 0.10 mm) associated with calcite, cerussite, chrysocolla, hematite, lazaraskeite, malachite, microcline, mimetite, phlogopite, phosphohedyphane, quartz, stanevansite, and wulfenite. Jimkrieghite is colorless and transparent with a white streak and vitreous luster. It is brittle and has a Mohs hardness of ∼2½; cleavage is perfect on {100}. No twinning was observed. The measured and calculated densities are 1.85(5) and 1.879 g/cm3, respectively. Optically, jimkrieghite is biaxial (−), with α =1.539(5), β = 1.579(5), γ = 1.595(5), 2Vmeas. = 68(3)°, 2Vcal. = 63°. Calcium is the only metal cation detected by electron microprobe, and the chemical formula was derived from the structural data showing that jimkrieghite is an anhydrous calcium glycolate. Jimkrieghite is orthorhombic with space group Pbca and unit-cell parameters a = 9.01716(12), b = 9.70761(11), c = 15.3554(2) Å, V = 1344.13(3) Å3, and Z = 8. It is isostructural with the orthorhombic Pbca form of synthetic Cd(C2H3O3)2. In the structure of jimkrieghite, edge-sharing dimers of [CaO8] polyhedra link with one another by corner sharing to form a polyhedral layer parallel to (001). Two different (C2H3O3)− glycolate anions form linkages between the [CaO8] polyhedra. One links polyhedra only within the same layer, whereas the other links polyhedra in adjacent layers, thereby creating a three-dimensional framework. The eight O atoms coordinated to a Ca atom are from five (C2H3O3)− groups, three being bidentately bonded and two monodentately bonded, with the Ca–O bond lengths ranging from 2.369 to 2.868 Å. The discovery of jimkrieghite, together with other glycolate minerals documented thus far, namely lazaraskeite Cu(C2H3O3)2, stanevansite Mg(C2H3O3)2·2H2O, lianbinite (NH4)(C2H3O3)(C2H4O3), and glecklerite Na(C2H3O3), implies that glycolate minerals may be rather widespread in nature, thus serving as a potential reservoir for biologically fixed carbon.

Structural transformations and stability of benzo[a]pyrene under high pressure.

Benzo[a]pyrene (BaP), C20H12, is a representative of polycyclic aromatic hydrocarbons (PAHs), which are ubiquitous in nature and the universe, where they are subjected to extreme conditions. This paper reports the results of investigations of the high-pressure behavior of BaP up to 28 GPa using in situ synchrotron single-crystal X-ray diffraction. We identified two previously unknown polymorphs, BaP-II (P21/c) at 4.8 GPa and BaP-III (P1) at 7.1 GPa. The structural transformation from BaP-I (P21/c) to BaP-II (P21/c) manifests as an abrupt change in the intermolecular angle and the unit-cell parameters a and b, whereas the transformation from BaP-II (P21/c) to BaP-III (P1) is characterized by a decrease in symmetry. According to density functional theory calculations, BaP-III is the most stable phase above 3.5 GPa. These studies advance our understanding of the structural dynamics and stability of PAHs under high pressure.

Cs2Mo5O16 and Cs2Mo7O22: crystallization, structural and thermal properties

Needle-like Cs2Mo7O22 (7*1*1 mm3) and plated Cs2Mo5O16 (4*3*2 mm3) crystals were obtained by spontaneous crystallization method from Cs2Mo5O16 + 2%Cs2O and Cs2Mo7O22 + 2%Cs2O melts. Peritectic nature of Cs2Mo5O16 and Cs2Mo7O22 compounds was confirmed by differential scanning calorimetry and thermogravimetric analysis. Cs2Mo5O16 and Cs2Mo7O22 crystal structures were constructed based on X-ray diffraction data. Unit cell parameters of Cs2Mo5O16 and Cs2Mo7O22 crystal samples were measured in 0-450 °C temperature range and thermal expansion vectors were calculated. Photoluminescence was registered on both Cs2Mo5O16 and Cs2Mo7O22 samples at 80 K.

Characterization of ephedrine HCl and pseudoephedrine HCl using quadrupolar NMR crystallography guided crystal structure prediction.

Quadrupolar NMR crystallography guided crystal structure prediction (QNMRX-CSP) is a nascent protocol for predicting, solving, and refining crystal structures. QNMRX-CSP employs a combination of solid-state NMR data from quadrupolar nuclides (i.e., nuclear spin >1/2), static lattice energies and electric field gradient (EFG) tensors from dispersion-corrected density functional theory (DFT-D2*) calculations, and powder X-ray diffraction (PXRD) data; however, it has so far been applied only to organic HCl salts with small and rigid organic components, using 35Cl EFG tensor data for both structural refinement and validation. Herein, QNMRX-CSP is extended to ephedrine HCl (Eph) and pseudoephedrine HCl (Pse), which are diastereomeric compounds that feature distinct space groups and organic components that are larger and more flexible. A series of benchmarking calculations are used to generate structural models that are validated against experimental data, and to explore the impacts of the: (i) starting structural models (i.e., geometry-optimized fragments based on either a known crystal structure or an isolated gas-phase molecule) and (ii) selection of unit cell parameters and space groups. Finally, we use QNMRX-CSP to predict the structure of Pse in the dosage form Sudafed® using only 35Cl SSNMR data as experimental input. This proof-of-concept work suggests the possibility of employing QNMRX-CSP to solve the structures of organic HCl salts in dosage forms - something which is often beyond the capabilities of conventional, diffraction-based characterization methods.

Quercetin and Gallic Acid containing Hydroxyapatites: Synthesis and Characterization

In the present study, hydroxyapatite (HAp) samples containing gallic acid or quercetin were synthesized using the wet chemical method. The synthesized samples were examined to ascertain the impact of gallic acid and quercetin incorporation on the structural and thermal characteristics of HAp. The samples were investigated using X-ray diffraction (XRD), Fourier transform infrared (FTIR), thermogravimetric analysis (TGA), differential thermal analysis (DTA), scanning electron microscopy (SEM), and energy dispersive X-ray (EDX) spectroscopy. The XRD and FTIR results corroborate the formation of the HAp phase. It was observed that the addition of gallic acid and quercetin used in the synthesis had effects on the morphology, unit cell parameters, degree of crystallinity, and crystallite size. Additionally, the thermal analysis results indicate that gallic acid and quercetin exert a considerable influence on the thermal behavior of HAp.

Structure refinement, ferroelectric domains and mechanical properties of Czochralski-grown Ca9La(VO4)7 and Ca10Li(VO4)7 single crystals

Physical properties of whitlockite-type Ca3 (VO 4 ) 2 orthovanadate can be modified by incorporation of isovalent or aliovalent cation substituents. In this paper, the features of the crystal structure of Ca9La(VO4)7 and Ca10Li(VO4)7 whitlockite-type crystals grown by the Czochralski method with substitution by aliovalent La or Li ions are studied. Refinement of the structure using the Rietveld approach allowed us to determine the unit cell parameters and site occupancy. According to the data of polarization-optical studies, the formation of a strip-like ferroelectric domain structure with spontaneous polarization parallel to the third-order axis was established in the Ca9La(VO4)7 single crystal. It has been established that Ca10Li(VO4)7 is an antiferroelectric at room temperature. The correlations between Vickers hardness and fracture toughness values and the degree of crystal perfection are discussed.

Revisiting Na[C(CN)3] – refinement of the crystal structure from X-ray powder diffraction data, the Raman and IR spectra

Abstract The crystal structure of sodium tricyanomethanide Na[C(CN)3] has been confirmed by Rietveld refinement of X-ray powder diffraction data. Additionally, Raman and IR spectra of the title compound have been recorded exhibiting spectra in good agreement with those of other tricyanomethanides. Despite Na[C(CN)3] and K[C(CN)3] crystallizing both in the triclinic space group P 1 ‾ $\overline{1}$ (no. 2), with seemingly similar unit cell parameters, it is demonstrated that they are clearly not isotypic compounds.

LiEu[BO3]: a lithium europium(II) ortho-oxoborate with a familiar crystal structure

Abstract Yellow, transparent single crystals of LiEu[BO3] were obtained by serendipity in a solid-state reaction with the educts Eu2O3, MgBr2 and Li[BH4] at 750 °C within an arc-welded niobium ampoule enclosed in an evacuated fused silica secondary jacket. LiEu[BO3] crystallizes isotypically to LiBa[BO3] and LiSr[BO3] in the monoclinic space group P21/n exhibiting the unit cell parameters a = 638.79(4) pm, b = 677.12(4) pm and c = 690.43(4) pm with a monoclinic angle of β = 110.648(3)° for Z = 4. Li+ is coordinated by five oxygen atoms from three triangular planar [BO3]3– anions, while Eu2+ has seven oxygen neighbors belonging to six ortho-oxoborate groups. A brief synopsis of the crystal structures of other LiM +II[BO3] compounds is given and the Raman spectrum of LiEu[BO3] compares well with the infrared spectrum obtained from the non-isotypic LiCa[BO3].

Zheshengite, Pb4ZnZn2(AsO4)2(PO4)2(OH)2: A New Mineral of the Dongchuanite Group and the Influence of As–P Isomorphic Substitution on Unit-Cell Parameters of Dongchuanite Group Minerals

Zheshengite (IMA2022-011), Pb4ZnZn2(AsO4)2(PO4)2(OH)2, is a new mineral from Sanguozhuang Village in the eastern Dongchuan Copper Ore Field, Yunnan Province, China. The new mineral is named after Zhesheng Ma (1937–). Zheshengite occurs as prismatic single crystals with chisel-like terminations on hemimorphite, with crystal sizes ranging from 0.02 to 0.05 mm. It is a brittle mineral with irregular fractures, a Mohs hardness of 2½ to 3, perfect cleavage on {011}, and a calculated density of 6.26 g/cm3. The empirical formula of zheshengite, based on 18 O atoms per formula unit, is (Pb4.12Ca0.01)∑4.13(Zn0.83Cu0.23Fe0.04)∑1.10Zn2.00[(As0.90P0.10)∑1.00O4]2[(P0.94Si0.01)∑0.95O4]2(OH)2. Zheshengite exhibits a triclinic structure (space group P−1, no. 2), with unit-cell parameters: a = 4.7746(4) Å, b = 8.4920 (7) Å, c = 10.4056 (8) Å, α = 97.087 (7)°, β = 101.060 (7)°, γ = 92.996 (7)°, V = 409.66 (6) Å3, and Z = 1. As a member of the dongchuanite group, zheshengite features a dongchuanite-type structure. This study reveals the impact of As–P isomorphic substitution on unit-cell parameters in the dongchuanite group, identifying correlations between As content and changes in parameters a and V, which may serve as diagnostic indicators for dongchuanite group minerals. In addition, the structure studies of zheshengite may have implications for environmental protection.

Synthesis, characterization, and investigation of photoluminescence optima of In3+ and Gd3+ doped Eu1.90In0.10Ru2O7 and Eu1.90Gd0.10Ru2O7 materials

In this study, we investigated the photoluminescence properties and structure of the In3+ and Gd3+ doped Eu2Ru2O7-based pyrochlore materials. The samples were synthesized by solid state reaction technique, investigated structurally by X-ray powder diffraction (XRD), thermally by thermogravimetry, and differential thermal analysis, morphologically by scanning electron microscopy (SEM). The photoluminescence properties of Eu1.90In0.10Ru2O7 and Eu1.90Gd0.10Ru2O7 were investigated with photoluminescence spectrometer. X-ray diffraction patterns of all the samples showed that all samples had a cubic type pyrochlore crystal structure with a = b = c = 10.252 Å and α = β = γ = 90°. The XRD patterns demonstrate that neither the type nor the amount of doping ion alters the unit cell parameter. The SEM images of Eu1.90In0.10Ru2O7 and Eu1.90Gd0.10Ru2O7 reveal a regular morphology, with an average sample size ranging from 0.2 to 0.5 μm. The elementel (EDX) analysis confirm the absence of impurity elements and showing that the theoretical and experimental element ratios are consistent with EDX analysis expectations. The pyrochlore phosphors showed broad red emission band at ∼605 nm. This red emission can be attributed to the 5D0→7F2 transitions of Eu3+. The phosphor co-doped with In3+ ions has a considerably longer lifetime and photoluminescence intensity than the other phosphor. Eu1.90In0.10Ru2O7 and Eu1.90Gd0.10Ru2O7 phosphors, which show transitions in the red region (at 605/606 nm,5D0 →7F2), are suitable for optoelectronic and white LED applications.

Temperature- and water-induced structural transformations in Ba(Ce0.7Zr0.1Y0.1Yb0.1)O3-δ proton conducting electrolyte

The crystal structure of Ba(Ce0.7Zr0.1Y0.1Yb0.1)O3–δ was studied depending on temperature in dry and wet atmosphere using in situ high temperature X-ray powder diffraction. Phase transition from tetragonal I4/mcm to cubic Pm-3m structure was shown to occur in Ba(Ce0.7Zr0.1Y0.1Yb0.1)O3–δ upon heating from 25 up to 1000 °C irrespective of air humidity. The cubic Pm m and tetragonal I4/mcm phases possess comparable coefficients of linear thermal expansion (CTEs), 10.6·10–6 K–1. Even in very dry atmosphere (10–4 atm H2O), chemical expansion caused by hydration contributes significantly to the observed structural transformations and the variation of the unit cell parameters of Ba(Ce0.7Zr0.1Y0.1Yb0.1)O3–δ.

Synthesis and Characterization of Optically Transparent and Electrically Conductive Mo-Doped ZnO, F-Doped ZnO, and Mo/F-Codoped ZnO Thin Films via Aerosol-Assisted Chemical Vapor Deposition.

Mo-doped ZnO (MZO), F-doped ZnO (FZO), and Mo/F-codoped ZnO (MFZO) films have been deposited using a simple, cheap, and effective thin-film preparation route, aerosol-assisted chemical vapor deposition (AACVD). ZnO was successfully doped with Mo and/or F, confirmed by X-ray photoelectron spectroscopy (XPS) and by a decrease in unit cell parameters from X-ray diffraction (XRD). XRD also confirmed that all of the films had hexagonal wurtzite ZnO structures. Scanning electron microscopy showed that all of the films had well-defined surface features. The undoped ZnO film had a high resistivity of ∼102 Ω·cm, determined by Hall effect measurements, and a visible light transmittance of 72%, determined by ultraviolet-visible (UV-vis)-IR spectroscopy. The transmittance of the doped and codoped films was improved to 75-85%. The ZnO film codoped with 6.2 atom% Mo and 3.6 atom% F, deposited at 550 °C achieved the minimum resistance (5.084 × 10-3 Ω·cm) with a significant improvement in carrier concentration (5.483 × 1019 cm-3) and mobility (21.78 cm2 V-1 s-1).

Synthesis, Characterization and X-Ray Structure of Mononuclear Cu(II) Complex of the Schiff Base 2,2’- [1,1’-(Ethane-1,2-Diyl) Bis (Nitriloethylidyne)]Diphenol

The reactions of the Schiff base 2,2’-[1,1’-(ethane-1,2-diyl)bis(nitriloethylidyne)]diphenol (H2L), which was synthesised by condensation of 2-hydroxyacetophenone and ethylenediamine in the 2:1 ratio, with acetate copper (II) Salt, afforded a new mononuclear complex formulated as [Cu(L)].(H2O)0.5. The ligand and the complex have been characterized by elemental analysis, FTIR, UV-Vis and 1H and 13C NMR spectroscopies. The characterization of the copper complex was completed by molar conductivity and room temperature magnetic measurements. The structure of the complex has been resolved by X-ray crystallography technic. The mononuclear copper (II) complex crystallises in the monoclinic space group C2/c with the following unit cell parameters a = 26.131(6) Å, b = 7.293(5) Å, c = 17.256(4) Å, β = 106.10(5)°, V = 3160(2) Å3, Z = 4, R1 = 0.077 and wR2 = 0.145. In the structure of the complex the ligand acts in tetradentate fashion and the coordination environment of the copper atom is best described as distorted square planar geometry.

Design and analysis of response threshold of energy selective surface based on serial LC circuits

Abstract This paper presents a method to design the response threshold (RT) of energy selective surface (ESS) based on series LC circuits (SLC_based_ESS). A simple SLC_based_ESS structure composed of metal strips and PIN diodes is used for demonstration. According to our research, the RT is rarely related to the geometry parameters of unit cells. By contrast, the RT could be designed by introducing auxiliary structures (ASs) to SLC_based_ESS arrays. With the AS, the induced currents on diodes are enhanced and thus RT is greatly reduced. Prototypes are fabricated and measured under different power levels. The results agree well with simulations, proving an effective design of RT by the proposed method.

Precisely Constructing Superlattices of Soft Giant Molecules via Regulating Volume Asymmetry.

Soft matters, particularly giant molecular self-assembly, have successfully replicated complex structures previously exclusive to metal alloys. These superlattices are constructed from mesoatoms─supramolecular spherical motifs of aggregated molecules, and the formation of superlattices critically depends on the volume distributions of these mesoatoms. Herein, we introduce two general methods to control volume asymmetry (i.e., the volumes' ratio of the largest to smallest mesoatoms, VL/VS) within giant molecular self-assembly. Leveraging the spontaneous increase in the mesoatomic volume ratio in unary systems and self-sorted binary blends, we systematically adjust the volume asymmetry from 1.0 to 9.0 across 24 unary systems and 56 binary blends of giant molecules, uncovering the formation of various superlattices, including BCC, Frank-Kasper A15, σ, Laves C14, C15, NaZn13, AlB2, and notably, the first NaCl like superlattice in homogeneous soft matter self-assembly. A geometric-based analysis, combined with experimental results, further establishes a quantitative relationship between volume asymmetry and the corresponding superlattice formations, thus laying a solid foundation for superlattice engineering within giant molecular systems to mimic and even beyond metal alloys. The lattice parameters of various unit cells range from approximately 5 to 20 nm. Our investigation in giant molecules could guide the advancement of mesoscopic, periodic soft matter materials.

Refractive index of CdTe1-xSex thin films estimated by Swanepoel's method

CdTe1-xSex thin films were deposited on a quartz and silicon substrate using the method of high-frequency magnetron sputtering. The chemical composition analysis and crystal structure refinement were examined using X-ray fluorescence spectroscopy and X-ray diffraction data. CdTe1-xSex thin films with x < 0.7 are crystallized in hexagonal structure (structure type – ZnO, space group P63mc (No. 186)) and in cubic structure (structure type – ZnS, space group F-43m (No. 216)) with x < 0.35. Unit-cell parameters decrease with increasing Se content in CdTe1-xSex thin films. The values of the optical band gaps for CdTe1-xSex thin films were estimated using the Tauc plot and from the maximum position of the first derivative of the transmittance dT/dλ. The study of optical functions is performed on the basis of the transmission spectrum measured experimentally using the Swanepoel's method. The spectral behavior of the optical functions, such as refractive index and real part of dielectric function is established. The dispersion of the refractive index is discussed in terms of the Wemple and Di Domenico single oscillator model.

Ti2PTe2 chalcogenide: A comprehensive DFT study on physical properties

We have investigated the structural, mechanical, lattice dynamics, electronic, optical and thermal properties of Ti2PTe2 chalcogenide using density functional theory for the first time. The optimized unit cell parameters show excellent agreement with experimental values. The stability of Ti2PTe2 is confirmed by thermodynamic, mechanical, and dynamical stability criteria. The material exhibits softness, machinability, and brittleness, making it suitable for applications requiring ease of fabrication and damage tolerance. The compound is elastically and optically anisotropic. Its electronic properties reveal a metallic nature, characterized by a mix of covalent, ionic, and metallic bonding. Its ultra-low thermal conductivity suggests Ti2PTe2 is a promising candidate for thermal barrier coatings (TBCs). Additionally, its strong UV absorption makes it useful for UV detectors, anti-reflective coatings, and protection against photo-disintegration. With a high static refractive index and impressive reflectivity, Ti2PTe2 also holds potential for advanced display technologies and solar heating reduction. We believe this study will inspire further research, expanding the material’s application potential beyond traditional boundaries.

Synthesis, Spectroscopic Studies, Thermal Stability and Crystal Structure of New Bidentate Schiff Base and Its Cadmium Complex

A new asymmetric bidentate Schiff base ligand was synthesized from a condensation reaction between 2,4-dichlorobenzaldehyde (C7H4Cl2O) and 1,3-pentanediamine (C5H14N2). A cadmium complex was prepared by adding Cd(II) iodide dissolved in methanol to a methanolic solution of the Schiff base ligand, in a ratio of 1:1. The ligand was characterized by elemental, spectroscopic (IR, &amp;lt;sup&amp;gt;1&amp;lt;/sup&amp;gt;H NMR), and thermogravimetric analyses. The ligand structure, thermally very stable, is revealed to be bidentate with two potential N-donor sites. The crystal structure of the Schiff base was elucidated by X-ray diffraction analysis. Compound crystallizes in a monoclinic system with a space group P21/n and a number of units per unit cell Z = 4. The unit cell parameters are: a =7.3885(2), b =16.9332 (4), c = 15.5624(4), and β = 90.4306(10). In the asymmetric unit of the ligand, the benzene rings C08/C10/C09/C11/C21/C17 and C20/C15/C13/C18/C22/C24 are in trans position with the aliphatic group with respect to the bonds (C07-N05) and (C19-N06), respectively. In addition, these two aromatic rings are located in two different planes, forming an angle of 3.60º between them, given that the dihedral angle between the ring C08/C10/C09/C11/C21/C17 and the aliphatic group N05-N06 is 67.49º. The spectroscopic data of the complex reveals a mononuclear complex where the Cd(II) ion is housed in a N2I2 coordination site with a slightly distorted tetrahedral geometry. The conductance data indicate that the complex is a neutral electrolyte.

Preparation and Antifungal Properties of Cyclopropyl Derivatives of 3-Aminoquinazolin-4(3H)-one and Salicylal Schiff Base Nickel(II) Chelate Complex

N-substituted 2-cyclopropyl-3-R-quinazoline-4()-ones [R: NH2 (1), N=CH(2-hydroxyphenyl) (2)] and Ni(II) chelate compound of 2-cyclopropyl-3-[(Z)-(2-hydroxybenzylidene)amino]quinazoline-4(3H)-one (3) were synthesized and their structures and properties were characterized using X-ray diffraction data, computational optimization, 1H and 13C NMR, IR spectroscopy, and diffuse reflectance spectra. Compounds 1 and 2 are monoclinic (space group P21/n). Unit cell parameters (a, b, c) are 9.2529; 4.7246; 22.3460 Å and 10.2811; 4.6959; 30.972 Å for 1 and 2, respectively. Nickel(II) chelate compound crystallizes in an orthorhombic crystal system (space group Pbca). Unit cell parameters (a, b, c) for 3 are 26.5010; 14.8791; 8.904975 Å, respectively. Schiff base 2 in the crystalline state exhibits two rotary isomers in a molar ratio of 1:3, among which only a minor component as a bidentate ligand can form compound 3 with Ni(II) ion. Nickel(II) ion in 3 is coordinated by N donor atoms and deprotonated O atoms of Schiff base ligands to form square-planar chelate node NiN2O2. All synthesized compounds revealed high antifungal activity against bread mold (Mucor mucedo).